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test pppm with triclinic cell

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Axel Kohlmeyer
2020-08-06 21:52:37 -04:00
parent b91419397d
commit 522a76694f
1 changed files with 89 additions and 0 deletions
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unittest/force-styles/tests/kspace-pppm_tri.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 6 21:44:44 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long
kspace pppm
pre_commands: ! ""
post_commands: ! |
pair_modify compute no
change_box all triclinic
kspace_style pppm 1.0e-6
kspace_modify gewald 0.3
input_file: in.fourmol
pair_style: coul/long 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: 0
init_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
init_forces: ! |2
1 -5.2183375574171142e-01 8.2088513830148452e-02 2.1554695122903370e-01
2 2.1679512088521097e-01 -2.7925054473353955e-01 -1.3481717613856720e-01
3 -3.4423745698034969e-02 -9.3084263612578742e-03 1.9960109248653678e-02
4 1.6297508050875215e-01 2.8854269896860466e-02 -7.8030503808075788e-02
5 1.6016421652252869e-01 7.5442591418919000e-02 -3.7776569086988086e-02
6 5.6469394967543407e-01 4.1677865321473440e-01 -6.7668443735974571e-01
7 -3.4199751272314172e-01 -3.9985671400755746e-01 3.9339502334866217e-01
8 -1.4132729802653948e-01 -6.1682877995012975e-01 3.3958279138647518e-01
9 1.8227599047046700e-01 3.2004766629651882e-01 5.0826923282297133e-02
10 -5.1635389276393981e-02 1.1066707387290672e-01 -1.4428875497071690e-02
11 -8.4648714481992210e-02 1.5095093746135288e-01 -3.9238219509525808e-02
12 4.5731693970007009e-01 -4.2654740910028288e-01 3.4756354040516538e-02
13 -1.5596419837372527e-01 1.1611785520281877e-01 2.6840250429530140e-02
14 -1.7225586697802245e-01 1.3657964605265963e-01 1.0358324959097547e-02
15 -1.3778132586586339e-01 8.5583968989829978e-02 -1.4414101619454984e-02
16 -3.4295097720058537e-01 4.3353014016825231e-01 5.3260706423539395e-01
17 1.3383809131932881e-01 -4.1289564240499149e-01 -7.8825788189444268e-01
18 7.2981065085029129e-01 1.5460777471573048e+00 -1.3885026468052717e+00
19 -2.5911868345587530e-01 -7.7448959940272577e-01 7.7123329448185041e-01
20 -3.9358171595551755e-01 -7.0323344277230992e-01 7.3181098293811708e-01
21 5.1846654110740320e-01 5.4306311461376722e-01 -1.1633572663490082e+00
22 -2.9451499269922421e-01 -1.2308466332665310e-01 5.8327177346378023e-01
23 -2.8780212460171312e-01 -2.9287134674325338e-01 5.5639905723391692e-01
24 6.2400881706040336e-02 1.7442667767335935e+00 -2.7865993529182598e-01
25 1.2973159830953451e-01 -7.0437207382104361e-01 2.2613940161898599e-01
26 -2.2217936257384585e-01 -9.7466934959305329e-01 7.4591234142412657e-02
27 -8.5898344443653318e-01 1.6507231590423543e+00 -9.3722186738699020e-01
28 5.7098653921389486e-01 -9.1770655626525788e-01 5.4086349531365918e-01
29 4.1154350781976456e-01 -8.0565756546996325e-01 4.4320644939458637e-01
run_vdwl: 0
run_coul: 0
run_stress: ! |2-
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_forces: ! |2
1 -5.0843742364990996e-01 8.3569106126126350e-02 2.3869004681808798e-01
2 2.0260518935158200e-01 -2.8566793801959689e-01 -1.4775769810701245e-01
3 -3.4139505427391567e-02 -9.1102369058085123e-03 2.1040845653368005e-02
4 1.6406465791494448e-01 2.7545164595545651e-02 -8.1691792626280776e-02
5 1.5791593796909401e-01 7.5144624449178840e-02 -4.3123965421254067e-02
6 5.5851312864985392e-01 4.1077224620909003e-01 -7.0875889426565009e-01
7 -3.4227897192321832e-01 -4.0312831620871242e-01 4.1430278385622954e-01
8 -1.2878261710692060e-01 -6.1348587718341163e-01 3.7365470261675804e-01
9 1.7193713863996088e-01 3.1551266606826278e-01 2.9126082239639601e-02
10 -5.3361619011826684e-02 1.1160136482188633e-01 -1.9064467709022512e-02
11 -8.6614682572975221e-02 1.5449083742066666e-01 -4.3265586674859233e-02
12 4.6266057277221484e-01 -4.2637234503789284e-01 5.4631794079990720e-02
13 -1.5766351315563745e-01 1.1681294899671173e-01 2.0739570820393311e-02
14 -1.7358194670913971e-01 1.3767760961555200e-01 5.6877210405980620e-03
15 -1.3802730623365403e-01 8.4201730571284966e-02 -2.2237927145963319e-02
16 -3.5490847732313496e-01 4.4002574108717546e-01 5.1104890687536175e-01
17 1.4381799662287545e-01 -4.0684305003209015e-01 -7.6556380707072857e-01
18 7.7360347884960035e-01 1.6015628637885322e+00 -1.3414503835852476e+00
19 -2.7075055535649700e-01 -7.9218476427969076e-01 7.5623705153586096e-01
20 -4.2017637596849644e-01 -7.3403787959097899e-01 7.0897674847349412e-01
21 5.2059100205282216e-01 4.5590197107388841e-01 -1.1112653623539857e+00
22 -2.9107812125535448e-01 -8.0590907903335715e-02 5.6053438566033609e-01
23 -2.8859166237289663e-01 -2.5712668432634350e-01 5.3135046418560505e-01
24 7.6767487630669609e-02 1.6938027047206663e+00 -2.6214620844031322e-01
25 1.1758421065045190e-01 -6.8181951132482066e-01 2.1323861346857556e-01
26 -2.2389452893046308e-01 -9.4802845116256118e-01 6.5306534311576014e-02
27 -8.6762068711954310e-01 1.6454344156843170e+00 -8.8884683045951440e-01
28 5.7533865457306710e-01 -9.1120693719773582e-01 5.1453927090719698e-01
29 4.1450853843992219e-01 -8.0445309605590509e-01 4.1606740131676273e-01
...